ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C20H22ClFN4O3 — CID 24751708

IUPACethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3/c1-2-29-19(27)15-11-17(21)18(23-13-15)25-7-9-26(10-8-25)20(28)24-12-14-3-5-16(22)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,24,28)
InChIKeyHFLUKFOHYPUOIO-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.08
Rot. Bonds5

About ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751708) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751708
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Nameethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3/c1-2-29-19(27)15-11-17(21)18(23-13-15)25-7-9-26(10-8-25)20(28)24-12-14-3-5-16(22)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,24,28)
InChIKeyHFLUKFOHYPUOIO-UHFFFAOYSA-N
XLogP3.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11656053
Ethyl 5-chloro-6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11684524
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-cyanonicotinate
CID 24751574
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751708) is ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is HFLUKFOHYPUOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-2-29-19(27)15-11-17(21)18(23-13-15)25-7-9-26(10-8-25)20(28)24-12-14-3-5-16(22)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,24,28).
What are the key properties of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).